X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40046.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40046.pdb;h=9426e2d01a44750c0d9d4c34d0680f6564b673b5;hp=21ce55ca05cdfaedfba55f9820749728de9cb43d;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@046.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@046.pdb index 21ce55c..9426e2d 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@046.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@046.pdb @@ -1,44 +1,44 @@ -REMARK GM 46 e 5778969 m 24449 ENERGY -1.85201E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 46 e 5314669 m 23317 ENERGY -2.13559E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 SHEET 1 B1 2 GLY 11 SER 13 0 SHEET 2 B1 2 ARG 16 PRO 18 -1 N PRO 18 O GLY 11 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.352 0.503 0.417 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.055 -5.731 -0.051 0.000 -ATOM 5 CA TYR 3 1.522 -4.079 -2.829 0.000 -ATOM 6 CB TYR 3 0.584 -1.785 -2.667 0.000 -ATOM 7 CA ILE 4 4.117 -3.158 -5.447 0.000 -ATOM 8 CB ILE 4 4.339 -1.510 -6.070 0.000 -ATOM 9 CA GLN 5 6.599 -5.669 -4.043 0.000 -ATOM 10 CB GLN 5 7.534 -4.298 -2.539 0.000 -ATOM 11 CA TRP 6 3.849 -8.259 -3.636 0.000 -ATOM 12 CB TRP 6 4.735 -10.698 -3.408 0.000 -ATOM 13 CA LEU 7 2.437 -7.478 -7.076 0.000 -ATOM 14 CB LEU 7 0.992 -6.301 -6.540 0.000 -ATOM 15 CA LYS 8 5.920 -7.469 -8.597 0.000 -ATOM 16 CB LYS 8 6.754 -5.069 -8.549 0.000 -ATOM 17 CA ASP 9 6.685 -10.918 -7.199 0.000 -ATOM 18 CB ASP 9 7.797 -10.746 -5.912 0.000 -ATOM 19 CA GLY 10 3.542 -12.465 -8.672 0.000 -ATOM 20 CA GLY 11 3.061 -14.562 -11.804 0.000 -ATOM 21 CA PRO 12 5.562 -14.894 -14.645 0.000 -ATOM 22 CB PRO 12 4.715 -15.375 -15.572 0.000 -ATOM 23 CA SER 13 5.809 -11.643 -16.597 0.000 -ATOM 24 CB SER 13 6.076 -11.729 -17.713 0.000 -ATOM 25 CA SER 14 2.028 -11.600 -16.979 0.000 -ATOM 26 CB SER 14 1.507 -12.619 -16.867 0.000 -ATOM 27 CA GLY 15 1.629 -10.419 -13.389 0.000 -ATOM 28 CA ARG 16 5.250 -10.091 -12.283 0.000 -ATOM 29 CB ARG 16 3.550 -7.809 -11.271 0.000 -ATOM 30 CA PRO 17 7.784 -12.809 -11.489 0.000 -ATOM 31 CB PRO 17 8.421 -11.787 -10.890 0.000 -ATOM 32 CA PRO 18 6.792 -15.795 -9.357 0.000 -ATOM 33 CB PRO 18 6.592 -16.348 -10.567 0.000 -ATOM 34 CA PRO 19 9.233 -17.023 -6.716 0.000 -ATOM 35 CB PRO 19 8.714 -16.087 -5.902 0.000 -ATOM 36 CA SER 20 9.829 -20.322 -8.506 0.000 -ATOM 37 CB SER 20 8.908 -20.764 -9.034 0.000 +ATOM 2 CB ASN 1 4.378 0.213 1.567 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.292 -4.668 1.195 0.000 +ATOM 5 CA TYR 3 1.583 -4.115 -2.880 0.000 +ATOM 6 CB TYR 3 -0.307 -3.076 -4.111 0.000 +ATOM 7 CA ILE 4 2.702 -7.666 -3.641 0.000 +ATOM 8 CB ILE 4 4.171 -7.935 -2.680 0.000 +ATOM 9 CA GLN 5 0.682 -9.081 -0.751 0.000 +ATOM 10 CB GLN 5 2.101 -9.565 0.914 0.000 +ATOM 11 CA TRP 6 -2.278 -6.863 -1.620 0.000 +ATOM 12 CB TRP 6 -3.346 -4.489 -1.737 0.000 +ATOM 13 CA LEU 7 -2.139 -7.875 -5.280 0.000 +ATOM 14 CB LEU 7 -2.371 -6.452 -6.576 0.000 +ATOM 15 CA LYS 8 -1.523 -11.509 -4.355 0.000 +ATOM 16 CB LYS 8 -1.110 -11.749 -1.859 0.000 +ATOM 17 CA ASP 9 -4.746 -11.673 -2.348 0.000 +ATOM 18 CB ASP 9 -6.195 -11.651 -1.442 0.000 +ATOM 19 CA GLY 10 -6.938 -11.677 -5.452 0.000 +ATOM 20 CA GLY 11 -8.732 -14.603 -7.083 0.000 +ATOM 21 CA PRO 12 -7.942 -18.277 -6.523 0.000 +ATOM 22 CB PRO 12 -8.624 -18.755 -7.579 0.000 +ATOM 23 CA SER 13 -4.619 -19.201 -8.118 0.000 +ATOM 24 CB SER 13 -4.525 -20.272 -8.527 0.000 +ATOM 25 CA SER 14 -5.771 -17.657 -11.393 0.000 +ATOM 26 CB SER 14 -6.911 -17.518 -11.463 0.000 +ATOM 27 CA GLY 15 -5.100 -14.169 -10.043 0.000 +ATOM 28 CA ARG 16 -3.767 -14.871 -6.555 0.000 +ATOM 29 CB ARG 16 -1.336 -14.087 -8.166 0.000 +ATOM 30 CA PRO 17 -5.581 -16.186 -3.486 0.000 +ATOM 31 CB PRO 17 -4.594 -15.562 -2.819 0.000 +ATOM 32 CA PRO 18 -8.967 -14.813 -2.440 0.000 +ATOM 33 CB PRO 18 -9.469 -15.756 -3.258 0.000 +ATOM 34 CA PRO 19 -10.075 -15.106 1.183 0.000 +ATOM 35 CB PRO 19 -8.986 -14.379 1.490 0.000 +ATOM 36 CA SER 20 -13.649 -15.987 0.237 0.000 +ATOM 37 CB SER 20 -14.115 -15.386 -0.625 0.000 TER CONECT 1 3 2 CONECT 3 5 4